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ACROSORGANICS-ZINC00080812

 MMsINC code: MMs00003806
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.88558  SlogP: 1.29967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1634  Sterimol/B1: 2.11404  Sterimol/B2: 2.80682  Sterimol/B3: 4.18941
  Sterimol/B4: 7.87829  Sterimol/L: 12.4622 
 
 Surface and Volume Properties
  Accessible surface: 456.377  Positive charged surface: 259.954  Negative charged surface: 192.9  Volume: 231.375
  Hydrophobic surface: 283.996  Hydrophilic surface: 172.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00003807
ACROSORGANICS-ZINC00080812